MMsINC Database Search


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MMsINC code: MMs02150252

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(nc(C)c1C(Oc1ccccc1N1CCOCC1)=O)-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-15-19(27-20(22-15)16-7-3-2-4-8-16)21(24)26-18-10-6-5-9-17(18)23-11-13-25-14-12-23/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.038 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.73943	SlogP: 4.17432	Reactive groups: 0

Topological Properties
Globularity: 0.13899	Sterimol/B1: 2.35089	Sterimol/B2: 2.86826	Sterimol/B3: 6.79057
Sterimol/B4: 7.8369	Sterimol/L: 17.5175

Surface and Volume Properties
Accessible surface: 629.357	Positive charged surface: 396.573	Negative charged surface: 232.784	Volume: 356.25
Hydrophobic surface: 574.047	Hydrophilic surface: 55.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.